ID: ALA388740

Max Phase: Preclinical

Molecular Formula: C33H62O10

Molecular Weight: 618.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)OCC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC

Standard InChI:  InChI=1S/C33H62O10/c1-3-5-7-9-11-13-15-17-19-21-28(35)40-24-26(25-41-33-32(39)31(38)30(37)27(23-34)43-33)42-29(36)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-34,37-39H,3-25H2,1-2H3/t26?,27-,30-,31+,32-,33-/m1/s1

Standard InChI Key:  BIOJTMVLNXQLNJ-BBEDEGKMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 618.85

Molecular Weight (Monoisotopic): 618.4343

AlogP: 5.10

#Rotatable Bonds: 27

Polar Surface Area: 151.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 6.68

CX LogD: 6.68

Aromatic Rings: 0

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: 1.04

References

1. Cateni F, Bonivento P, Procida G, Zacchigna M, Gabrielli Favretto L, Scialino G, Banfi E..  (2007)  Chemoenzymatic synthesis and antimicrobial activity evaluation of monoglucosyl diglycerides.,  15  (2): [PMID:17088068] [10.1016/j.bmc.2006.10.045]

2. Cateni F, Bonivento P, Procida G, Zacchigna M, Scialino G, Banfi E..  (2007)  Chemoenzymatic synthesis and in vitro studies on the hydrolysis of antimicrobial monoglycosyl diglycerides by pancreatic lipase.,  17  (7): [PMID:17270436] [10.1016/j.bmcl.2007.01.019]

Source

Source(1):

• Scientific Literature